Gaussian 09 GINC-KIMIK2035 CBGUSER 000255580 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 118.07300000000001 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19387.inp" -scrdir="/scratch/" chk=000255580.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 6 6 6 7 8 9 9 5 9 10 5 7 5 8 7 8 11 12 13 14 1.2015 1.4114 1.432 1.0302 1.376 1.3569 1.3894 1.3544 1.4033 1.4041 1.0849 1.0988 1.0979 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 5 9 5 5 2 2 3 7 7 8 3 3 6 4 4 6 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 7 8 3 4 4 8 11 11 6 12 12 6 13 13 2 14 14 127.3035 114.1909 118.5055 116.5774 116.6732 121.0131 114.3153 124.6716 117.4992 121.2363 121.2645 122.4374 115.6597 121.9029 122.1412 116.0482 121.8106 124.415 125.3601 110.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 9 9 10 10 5 5 10 10 7 7 5 5 8 8 5 5 8 8 11 11 7 7 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 5 5 7 7 5 5 8 8 7 7 7 7 8 8 8 8 3 4 3 4 1 14 1 14 2 4 6 12 2 3 6 13 3 12 3 12 4 13 4 13 0.0076 -179.9948 -179.9912 0.0064 -0.0082 -179.9861 179.9906 0.0127 179.9978 0.0005 0.0005 179.994 -179.9974 0.0 -0.0016 -179.9996 -0.002 -179.995 179.9973 0.0043 0.0026 -179.9996 -179.9967 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 68 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 2001 LenP2D= 7554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.84D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01269 0.01400 0.01541 0.01779 0.01946 0.02040 0.02085 0.02095 0.02135 0.02160 0.07479 0.13208 0.15909 0.16001 0.16001 0.16065 0.21026 0.22012 0.22936 0.23666 0.25045 0.27865 0.32754 0.33818 0.33911 0.35427 0.36428 0.42025 0.42888 0.43519 0.44245 0.47037 0.49859 0.51580 0.53681 0.87197 RFO step: Lambda=-5.52199953D-07. 1 2 0.00035692 0.00000012 0.00000451 0.00000451 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.35944 2.65573 2.65843 1.93836 2.57690 2.58028 2.60402 2.57145 2.67036 2.67454 2.06401 2.07020 2.06980 2.11069 2.28676 1.95856 2.03786 2.01489 2.02332 2.10164 1.96894 2.21260 2.03582 2.12382 2.12355 2.14537 2.01540 2.12242 2.13437 2.02519 2.12363 2.23120 2.14613 1.90585 0.00007 -3.14156 -3.14151 0.00004 -0.00059 -3.14096 3.14099 0.00062 3.14157 0.00003 -0.00001 3.14158 -3.14157 -0.00002 0.00000 -3.14158 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00046 -0.00005 -0.00022 -0.00006 -0.00013 0.00007 -0.00008 0.00006 0.00008 0.00007 0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00010 0.00009 -0.00004 0.00000 0.00000 -0.00009 0.00009 -0.00006 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00001 -0.00058 0.00001 -0.00006 0.00013 -0.00011 0.00007 0.00005 0.00016 0.00001 -0.00001 -0.00002 0.00013 0.00043 0.00010 -0.00053 0.00000 -0.00012 -0.00017 0.00001 0.00016 -0.00003 -0.00002 0.00005 -0.00007 0.00012 -0.00005 0.00007 -0.00003 -0.00004 0.00009 -0.00028 0.00013 0.00000 0.00001 -0.00004 -0.00003 0.00053 -0.00057 0.00057 -0.00054 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00001 -0.00026 -0.00011 -0.00022 0.00002 -0.00009 0.00004 0.00011 -0.00001 0.00014 -0.00004 -0.00003 -0.00003 -0.00029 -0.00073 0.00102 -0.00023 0.00007 0.00014 -0.00031 0.00018 -0.00008 0.00009 -0.00001 0.00019 -0.00024 0.00005 -0.00013 0.00004 0.00008 0.00001 0.00011 -0.00012 -0.00005 0.00003 -0.00005 0.00004 0.00006 -0.00005 0.00005 -0.00005 0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00068 0.00000 -0.00084 -0.00010 -0.00029 0.00015 -0.00020 0.00012 0.00016 0.00015 0.00015 -0.00006 -0.00005 0.00010 0.00014 -0.00063 0.00049 -0.00023 -0.00005 -0.00003 -0.00031 0.00034 -0.00012 0.00007 0.00005 0.00012 -0.00012 0.00000 -0.00006 0.00002 0.00004 0.00012 -0.00014 0.00003 -0.00005 0.00004 -0.00008 0.00001 0.00059 -0.00062 0.00062 -0.00059 0.00006 -0.00004 0.00001 0.00003 -0.00006 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 2.36012 2.65573 2.65759 1.93826 2.57661 2.58043 2.60381 2.57156 2.67052 2.67469 2.06416 2.07014 2.06974 2.11079 2.28690 1.95794 2.03835 2.01467 2.02327 2.10161 1.96863 2.21294 2.03570 2.12389 2.12360 2.14549 2.01528 2.12242 2.13431 2.02521 2.12367 2.23132 2.14599 1.90587 0.00002 -3.14152 3.14159 0.00004 0.00000 -3.14159 -3.14157 0.00003 -3.14156 -0.00002 0.00000 -3.14158 3.14156 0.00002 0.00000 3.14158 0.00001 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000080 0.001270 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.644147e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 6 6 6 7 8 9 9 5 9 10 5 7 5 8 7 8 11 12 13 14 1.2486 1.4054 1.4068 1.0257 1.3636 1.3654 1.378 1.3608 1.4131 1.4153 1.0922 1.0955 1.0953 1.1169 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 5 9 5 5 2 2 3 7 7 8 3 3 6 4 4 6 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 7 8 3 4 4 8 11 11 6 12 12 6 13 13 2 14 14 131.0215 112.2175 116.761 115.4449 115.9278 120.4153 112.812 126.7726 116.6438 121.6857 121.6705 122.9207 115.4738 121.6055 122.2901 116.0348 121.6751 127.8384 122.9645 109.1971 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 9 9 10 10 5 5 10 10 7 7 5 5 8 8 5 5 8 8 11 11 7 7 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 5 5 7 7 5 5 8 8 7 7 7 7 8 8 8 3 4 3 4 1 14 1 14 2 4 6 12 2 3 6 13 3 12 3 12 4 13 4 0.004 -179.9983 180.0046 0.0022 -0.0338 -179.964 -180.0344 0.0354 -180.0013 0.0015 -0.0004 -180.0008 180.0012 -0.0013 0.0001 180.0006 -0.0006 179.9998 -180.0003 0.0001 0.0008 -179.9997 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.332181 0.000000 2.833732 2.426199 0.000000 4.324023 2.353125 2.449251 0.000000 2.969308 1.411361 1.375981 1.389389 0.000000 5.229503 4.135292 2.419327 2.414445 2.725630 0.000000 4.143380 3.635537 1.356923 2.774366 2.324924 1.403287 0.000000 5.255838 3.589016 2.781256 1.354415 2.335452 1.404131 2.400085 0.000000 1.201518 1.431981 2.988419 3.730252 2.547973 5.167026 4.341489 4.871795 0.000000 3.220430 1.030244 3.309778 2.427662 2.060343 4.619672 4.385242 3.778262 2.126057 0.000000 6.232093 5.220081 3.398937 3.395035 3.810532 1.084908 2.173756 2.174814 6.234281 5.682385 0.000000 4.522272 4.504922 2.083216 3.872462 3.305634 2.192316 1.098775 3.416721 4.971553 5.344113 2.546574 0.000000 6.280828 4.437159 3.878575 2.084677 3.319108 2.191402 3.415223 1.097923 5.796361 4.423278 2.545923 4.359219 0.000000 2.049420 2.089148 4.060499 4.426743 3.433187 6.134461 5.403195 5.677803 1.104656 2.309274 7.214399 6.069823 6.510004 0.000000 4.2876188 1.1625181 0.9145521 -10.01469 -9.96578 -9.96308 -9.92979 -0.99474 -0.93485 -0.85783 -0.83157 -0.73005 -0.63385 -0.61495 -0.55915 -0.51974 -0.47947 -0.46284 -0.44564 -0.41491 -0.39303 -0.38372 -0.37219 -0.36802 -0.30333 -0.29683 -0.27160 -0.23055 -0.22442 -0.19887 -0.08594 -0.07972 -0.02086 0.05736 0.06495 0.09804 0.11170 0.11594 0.12337 0.14786 0.17003 0.18310 0.22064 0.22972 0.23215 0.24343 0.26282 0.26579 0.28292 0.29886 0.31664 0.32384 0.33744 0.35240 0.37471 0.38750 0.39204 0.40809 0.42930 0.44374 0.52263 0.52600 0.53560 0.55542 0.57516 0.58756 0.58935 0.62981 0.64524 0.66354 0.72647 0.73117 0.74632 0.77358 0.81016 0.82604 0.86498 0.90947 0.91393 0.99601 1.06986 1.08652 1.10893 1.17850 1.23101 1.34779 1.40657 1.44885 1.60154 22.31656 22.40396 22.40941 22.50623 22.64979 31.42690 31.49707 31.51082 41.49392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75944 -14.05349 -14.02207 -14.01534 -10.02384 -10.01469 -9.96578 -9.96308 -9.92979 -0.99474 -0.93485 -0.85783 -0.83157 -0.73005 -0.63385 -0.61495 -0.55915 -0.51974 -0.47947 -0.46284 -0.44564 -0.41491 -0.39303 -0.38372 -0.37219 -0.36802 -0.30333 -0.29683 -0.27160 -0.23055 -0.22442 -0.19887 -0.08594 -0.07972 -0.02086 0.05736 0.06495 0.09804 0.11170 0.11594 0.12337 0.14786 0.17003 0.18310 0.22064 0.22972 0.23215 0.24343 0.26282 0.26579 0.28292 0.29886 0.31664 0.32384 0.33744 0.35240 0.37471 0.38750 0.39204 0.40809 0.42930 0.44374 0.52263 0.52600 0.53560 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13249 0.85919 0.98197 0.83085 1.32771 1.09231 0.97685 0.41029 0.18435 0.34271 1.15922 0.83109 0.83285 0.71966 0.96283 0.98997 1.14903 0.07560 0.16567 0.47557 1.15977 0.83029 0.89497 0.72819 1.08914 0.99422 0.83985 0.14063 0.02694 0.28182 1.15975 0.83036 0.88868 0.73007 0.92808 1.14415 0.85354 -0.06611 0.30712 0.29972 1.17443 0.81444 0.78384 0.26124 0.85202 0.87720 0.79428 0.00677 0.18406 0.19645 1.17434 0.81424 0.75856 0.46259 0.94664 0.91649 0.77797 0.12485 -0.06397 0.25221 1.17446 0.81417 0.77657 0.47443 0.87753 0.97249 0.72520 0.09179 0.14604 0.20591 1.17445 0.81418 0.77488 0.47418 0.89923 0.94755 0.73013 0.09955 0.14368 0.20712 1.17453 0.81427 0.80117 0.35711 0.88652 0.90349 0.73308 0.13967 0.08614 0.15857 0.48455 0.18413 0.51412 0.24480 0.51292 0.23351 0.51401 0.23602 0.51551 0.31234 -2.5906 -2.3299 0.0000 3.4842 -44.2951 -50.5703 -52.9940 -12.6939 -0.0001 0.0007 4.9914 -1.2839 -3.7075 -12.6939 -0.0001 0.0007 -26.3801 4.7274 -0.0084 -3.2271 -24.8459 -0.0012 4.6503 0.6517 -0.0039 0.0012 -1055.5065 -327.6382 -52.2302 -49.7270 -0.0017 -21.2250 0.0147 0.0070 0.0145 -229.3535 -208.2305 -72.0104 0.0050 0.0025 9.1710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.385978 0.000000 2.991539 2.403109 0.000000 4.418460 2.318513 2.451149 0.000000 3.095980 1.405354 1.363637 1.377986 0.000000 5.401817 4.122739 2.440999 2.431537 2.719663 0.000000 4.316675 3.614227 1.365425 2.778208 2.307344 1.413095 0.000000 5.387484 3.561726 2.792386 1.360751 2.321684 1.415307 2.407003 0.000000 1.248563 1.406782 3.021221 3.692241 2.559154 5.194782 4.379338 4.858927 0.000000 3.249333 1.025736 3.268959 2.349446 2.029114 4.569657 4.336394 3.707264 2.081019 0.000000 6.417879 5.214813 3.428536 3.420658 3.811883 1.092229 2.193444 2.195289 6.272703 5.638207 0.000000 4.701796 4.483013 2.085958 3.872879 3.286093 2.195343 1.095504 3.421357 5.023306 5.297486 2.560919 0.000000 6.398864 4.405830 3.886870 2.087975 3.304057 2.197896 3.421240 1.095289 5.767473 4.345596 2.563904 4.364511 0.000000 2.079435 2.063953 4.090384 4.345219 3.427024 6.135857 5.431826 5.622608 1.116930 2.240222 7.225711 6.123332 6.427677 0.000000 4.3238565 1.1277394 0.8944506 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 1996 LenP2D= 7544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.89D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.285323405920 -432.154386073980 0.130937331940 -432.409645635525 -0.255259561544 -432.438746091106 -0.029100455581 -432.447786805670 -0.009040714565 -432.448988192567 -0.001201386897 -432.449218510794 -0.000230318227 -432.449225842202 -0.000007331408 -432.449228936161 -0.000003093959 -432.449267061456 -0.000038125295 -432.449266965543 0.000000095913 -432.449267147480 -0.000000181937 -432.449267154683 -0.000000007202 -432.449267164003 -0.000000009320 -432.449267164753 -0.000000000750 -432.449267164762 -0.000000000009 -432.449267164760 0.000000000002 -432.449267165 17 4.307018748915e+02 -1.821281682309e+03 5.523992163729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727268. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01921354e+00 -9.16664405e-01 1.06462506e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.018136547 0.068882597 0.000009326 0.000883529 0.002588722 0.000009168 0.012826577 -0.008420514 0.000000778 0.015945350 -0.003099445 -0.000001468 -0.012401382 0.001455570 -0.000004690 -0.008179322 0.004257071 -0.000002785 0.002045564 0.003132512 0.000010535 -0.001053912 -0.005804958 0.000003379 -0.028056424 -0.062280222 -0.000035218 -0.001066209 0.004711376 0.000003563 -0.005182258 0.001943735 -0.000001151 0.000139985 -0.002023271 -0.000004628 0.001172988 0.001066973 -0.000000564 0.004788967 -0.006410144 0.000013755 0.068882597 0.015932049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.454633316815 -432.454725279275 -0.000091962460 -432.454671902288 0.000053376987 -432.454770304815 -0.000098402527 -432.454771385413 -0.000001080598 -432.454771570085 -0.000000184672 -432.454771599236 -0.000000029151 -432.454771599500 -0.000000000264 -432.454771599749 -0.000000000249 -432.454771599755 -0.000000000005 -432.454771599761 -0.000000000006 -432.454771600 11 4.305661005653e+02 -1.816624792406e+03 5.500861586160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755762 -14.058221 -14.027811 -14.021683 -10.026044 -10.014405 -9.971559 -9.968623 -9.937356 -0.967977 -0.939856 -0.864932 -0.838128 -0.734886 -0.642465 -0.621006 -0.561878 -0.522258 -0.478080 -0.465238 -0.445085 -0.419841 -0.397257 -0.385926 -0.365480 -0.361160 -0.301875 -0.300335 -0.277063 -0.233847 -0.222208 -0.204671 -0.092437 -0.084948 -0.024337 0.054772 0.059684 0.099582 0.108369 0.112314 0.118246 0.146049 0.169185 0.180241 0.219964 0.226576 0.229946 0.241978 0.260390 0.266389 0.278749 0.291135 0.313313 0.319042 0.335694 0.351063 0.369195 0.388941 0.389488 0.400851 0.432016 0.437936 0.514795 0.520812 0.526633 0.529179 0.574863 0.584216 0.589179 0.629540 0.640849 0.660957 0.725046 0.730253 0.740129 0.765385 0.804099 0.822978 0.861520 0.902392 0.907567 0.961205 1.068003 1.079200 1.109101 1.177684 1.228718 1.343972 1.401967 1.445932 1.609084 22.312942 22.400000 22.404383 22.496766 22.636167 31.422977 31.492769 31.505205 41.497274 29.117637 22.044298 22.045899 22.045471 15.957840 15.958515 15.956023 15.955923 15.955018 2.401080 2.045161 2.043756 2.109796 1.773473 1.761726 1.658865 1.726424 1.437056 1.384149 1.543487 1.468419 1.208230 1.601049 1.368253 1.432274 2.339949 1.471131 1.496071 1.892483 1.816664 2.052964 2.213968 1.712802 1.826536 2.050092 1.296481 2.120224 1.850981 1.368059 1.487463 1.261655 1.911678 1.272395 1.291379 1.388582 1.784672 1.211481 1.848094 2.189255 1.238184 1.524871 1.307063 1.312217 1.884165 1.347084 1.866429 2.167261 1.461437 2.573108 2.603259 1.839657 2.733035 3.153957 2.088029 2.897831 2.516649 2.132552 2.333374 2.533942 2.074887 2.092165 2.060698 2.693018 2.645400 2.428973 2.602725 2.654913 2.851958 2.907209 2.714506 2.584889 2.708243 2.664738 2.813264 2.623496 2.692429 3.290140 3.298573 4.027533 3.761354 4.949087 57.403346 57.396504 57.402614 57.399088 57.388044 80.073308 80.074232 80.069825 105.849763 4.305661005653D+02 PT289.100S 2018-02-13T06:13:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.138718 -0.361493 0.014196 -0.075353 0.055281 -0.163915 -0.258580 -0.264962 -0.054547 0.331319 0.241075 0.253574 0.249972 0.172150 0.00000 -10.01440 -9.97156 -9.96862 -9.93736 -0.96798 -0.93986 -0.86493 -0.83813 -0.73489 -0.64246 -0.62101 -0.56188 -0.52226 -0.47808 -0.46524 -0.44509 -0.41984 -0.39726 -0.38593 -0.36548 -0.36116 -0.30187 -0.30034 -0.27706 -0.23385 -0.22221 -0.20467 -0.09244 -0.08495 -0.02434 0.05477 0.05968 0.09958 0.10837 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-0.06255 0.05614 0.08441 0.00005 0.01748 0.02874 -0.00029 0.12817 0.00008 0.00005 -0.04775 -0.00018 -0.18528 -0.21636 -0.00007 0.00037 -0.00081 0.33668 0.00049 -0.74871 -0.01720 0.59858 0.41655 0.61937 0.19930 -0.10783 -0.35767 -0.16598 0.00027 0.07945 -1.29372 0.00564 0.25838 0.27439 0.00001 0.78784 -0.00217 1.58435 -0.90093 0.00487 0.74461 0.01023 1.17338 -0.05096 0.44931 -0.00113 -0.04051 0.95946 -0.00023 -0.16720 -0.15374 -0.96419 0.21681 -0.00044 -1.03592 -0.01325 -0.50090 -0.29221 0.87085 0.00856 1.35925 -0.06629 1.63493 0.36377 -1.43106 1.37129 -1.87528 -0.65224 0.46766 0.13637 -0.49570 0.36878 -1.36919 -0.09349 -0.07721 -0.04488 -0.01086 0.00647 -0.00515 -0.02270 0.05007 -0.09608 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13258 0.85914 0.98332 0.85451 1.31064 1.07212 0.97799 0.42097 0.21453 0.35752 1.15920 0.83109 0.83497 0.70415 0.97124 0.99718 1.14689 0.06198 0.16686 0.46696 1.15979 0.83026 0.89702 0.73351 1.07905 0.99833 0.84188 0.13745 0.02756 0.27825 1.15977 0.83033 0.89016 0.73355 0.93293 1.13660 0.85599 -0.05502 0.29680 0.29939 1.17440 0.81441 0.78589 0.24617 0.85478 0.88570 0.79858 0.00641 0.17725 0.19314 1.17436 0.81425 0.75808 0.47428 0.94238 0.91001 0.77447 0.12471 -0.06377 0.25308 1.17448 0.81417 0.77752 0.47812 0.87260 0.97389 0.72000 0.08718 0.14905 0.20726 1.17447 0.81419 0.77565 0.47842 0.89658 0.94699 0.72504 0.09739 0.14457 0.20781 1.17457 0.81434 0.79824 0.35906 0.87277 0.90299 0.72524 0.14587 0.08426 0.17050 0.48703 0.17718 0.51028 0.24875 0.51400 0.22978 0.51482 0.23300 0.51150 0.32440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.183319 -0.340531 0.016899 -0.080503 0.063277 -0.161866 -0.254271 -0.261107 -0.047833 0.335785 0.240968 0.256227 0.252179 0.164096 0.00000 -1.36396118e+00 -9.90013027e-01 1.42318051e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4668 -2.5164 0.0004 4.2838 -46.9120 -50.3793 -53.0783 -13.1097 0.0016 0.0007 3.2112 -0.2561 -2.9551 -13.1097 0.0016 0.0007 -42.7327 3.2097 -0.0119 -5.0689 -27.2700 -0.0007 3.6559 0.0238 -0.0047 0.0029 -1131.6886 -325.8425 -52.4021 -59.7667 0.0140 -20.7441 0.0146 0.0067 0.0163 -232.9266 -214.5560 -71.5068 0.0128 0.0042 8.6761 0 -432.4547716 4.169E-9 1.306E-4 2.3874532,-0.1904154,-2.1970378,-9.7467282,0.001179,0.0005089 C01 [X(C5H5N3O1)] -1.3639612 -0.990013 0.0001423 @ 0.000107541 0.000446314 0.000048945 0.000279556 -0.000000737 0.000029710 0.000138621 -0.000116685 0.000003557 0.000164223 -0.000015107 0.000001025 -0.000130393 0.000102354 -0.000001555 -0.000063031 0.000031672 -0.000000533 0.000001341 0.000018326 0.000000489 -0.000040089 -0.000066592 -0.000000225 -0.000338171 -0.000412503 -0.000132434 -0.000094880 0.000064854 0.000005492 -0.000059528 0.000017992 0.000000112 0.000007531 -0.000020258 -0.000000406 0.000018418 0.000007469 -0.000000346 0.000008860 -0.000057099 0.000046168 118.07300000000001 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000255580 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19773.inp" -scrdir="/scratch/" chk=000255580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000123 0.002491 0.000963 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.739624e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.5177934440 100 236 100 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.385978 0.000000 2.991539 2.403109 0.000000 4.418460 2.318513 2.451149 0.000000 3.095979 1.405354 1.363637 1.377985 0.000000 5.401816 4.122738 2.440998 2.431537 2.719663 0.000000 4.316675 3.614227 1.365424 2.778207 2.307344 1.413095 0.000000 5.387484 3.561726 2.792386 1.360750 2.321683 1.415307 2.407004 0.000000 1.248562 1.406783 3.021221 3.692241 2.559155 5.194782 4.379338 4.858927 0.000000 3.249333 1.025737 3.268959 2.349446 2.029114 4.569658 4.336395 3.707264 2.081019 0.000000 6.417878 5.214812 3.428535 3.420658 3.811883 1.092229 2.193444 2.195290 6.272703 5.638207 0.000000 4.701796 4.483013 2.085957 3.872879 3.286093 2.195342 1.095503 3.421357 5.023306 5.297486 2.560919 0.000000 6.398864 4.405830 3.886870 2.087975 3.304057 2.197896 3.421241 1.095289 5.767474 4.345596 2.563904 4.364511 0.000000 2.079435 2.063953 4.090384 4.345218 3.427024 6.135857 5.431826 5.622607 1.116930 2.240222 7.225710 6.123332 6.427677 0.000000 C5H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:6,7,8,9,5,3,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,9.1/rA:14O1NN2N2C3C3C3C3C3HHHHH/rB:;;;s2s3s4;;s3s6;s4s6;s1s2;s2;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 4.3238566 1.1277396 0.8944508 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2080 NPrTT= 10935 LenC2= 1996 LenP2D= 7544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.89D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.292277053752 -432.118486524889 0.173790528863 -432.338005577911 -0.219519053023 -432.449194300606 -0.111188722695 -432.452861679353 -0.003667378747 -432.454495817759 -0.001634138406 -432.454748216229 -0.000252398469 -432.454780865905 -0.000032649676 -432.454796050890 -0.000015184985 -432.454784402596 0.000011648294 -432.454783915145 0.000000487451 -432.454784598599 -0.000000683454 -432.454784606410 -0.000000007810 -432.454784617575 -0.000000011166 -432.454784617913 -0.000000000338 -432.454784617929 -0.000000000017 -432.454784617938 -0.000000000009 -432.454784618 17 4.305660180391e+02 -1.816624681034e+03 5.500860849328e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13718271. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.84D-15 2.22D-09 XBig12= 2.64D+02 1.32D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.84D-15 2.22D-09 XBig12= 7.27D+01 1.54D+00. 42 vectors produced by pass 2 Test12= 4.84D-15 2.22D-09 XBig12= 4.98D-01 9.10D-02. 42 vectors produced by pass 3 Test12= 4.84D-15 2.22D-09 XBig12= 3.65D-04 2.62D-03. 36 vectors produced by pass 4 Test12= 4.84D-15 2.22D-09 XBig12= 1.20D-07 4.77D-05. 10 vectors produced by pass 5 Test12= 4.84D-15 2.22D-09 XBig12= 1.24D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 4.84D-15 2.22D-09 XBig12= 1.17D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 216 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.266 1.369 79.372 -0.001 0.005 31.228 221.562 -11.736 183.360 -0.003 0.021 45.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.800S 2018-02-13T06:14:39.000+01:00 -18.75576 -14.05822 -14.02782 -14.02169 -10.02605 -10.01440 -9.97156 -9.96863 -9.93736 -0.96798 -0.93986 -0.86493 -0.83813 -0.73489 -0.64247 -0.62101 -0.56188 -0.52226 -0.47808 -0.46524 -0.44508 -0.41985 -0.39726 -0.38593 -0.36548 -0.36116 -0.30187 -0.30034 -0.27707 -0.23385 -0.22221 -0.20467 -0.09244 -0.08495 -0.02434 0.05478 0.05968 0.09958 0.10836 0.11231 0.11824 0.14604 0.16919 0.18024 0.21996 0.22655 0.22989 0.24197 0.26039 0.26638 0.27876 0.29114 0.31332 0.31900 0.33569 0.35104 0.36918 0.38894 0.38947 0.40085 0.43201 0.43792 0.51479 0.52080 0.52663 0.52918 0.57486 0.58422 0.58919 0.62953 0.64086 0.66094 0.72505 0.73025 0.74014 0.76539 0.80410 0.82298 0.86152 0.90239 0.90756 0.96118 1.06798 1.07919 1.10910 1.17768 1.22871 1.34397 1.40196 1.44590 1.60907 22.31294 22.40000 22.40438 22.49676 22.63616 31.42298 31.49276 31.50520 41.49728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.183315 -0.340522 0.016902 -0.080440 0.063231 -0.161824 -0.254284 -0.261145 -0.047852 0.335784 0.240968 0.256221 0.252183 0.164095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.183315 -0.004739 0.016902 -0.080440 0.063231 0.079144 0.001938 -0.008962 0.116242 0.00000 1.32937341e+00 -1.03601616e+00 -1.42851847e-04 1.18266428e+02 1.36880962e+00 7.93720651e+01 -5.05338408e-04 5.00065682e-03 3.12280762e+01 -8.2602 0.0003 0.0003 0.0006 4.0258 12.1365 50.4381 148.8041 155.5321 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4024 148.7999 155.5307 284.4519 338.4580 398.9701 528.3141 528.8838 618.6490 726.6672 767.9274 794.2998 816.0668 843.8633 939.6362 959.3134 963.0253 981.3608 1050.3502 1082.7475 1103.8203 1208.0254 1261.7846 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